fluopicolide_CONF22_octanol

Title:	fluopicolide_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396899
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF22_octanol
Cl	0.358247	3.292680	1.792615
Cl	-4.518989	0.409332	-1.589713
Cl	-0.094700	-2.281231	-0.141846
F	5.475171	0.236042	0.776401
F	4.630303	0.482041	2.740538
F	4.237806	-1.307842	1.612093
O	-1.795666	0.545932	0.739179
N	-1.105538	0.912153	-1.378672
N	1.690913	0.768911	-0.948194
C	-0.314525	2.073159	-1.042464
C	0.935819	1.656768	-0.309015
C	1.291092	2.105460	0.957516
C	3.169487	0.651595	0.904658
C	-2.372329	-1.063247	-0.906430
C	2.417377	1.592255	1.581059
C	-1.734455	0.210364	-0.429081
C	2.769170	0.277428	-0.373303
C	4.379699	0.019666	1.514507
C	-3.663528	-1.083810	-1.416923
C	-1.704284	-2.274793	-0.774617
C	-4.277291	-2.267270	-1.792465
C	-2.292920	-3.472470	-1.142646
C	-3.582546	-3.457574	-1.649778
H	-0.913333	2.778661	-0.470840
H	-0.036828	2.567597	-1.972828
H	-1.013506	0.517353	-2.302200
H	2.683559	1.928055	2.574150
H	3.338570	-0.441160	-0.952787
H	-5.283700	-2.262400	-2.187503
H	-1.755268	-4.404251	-1.033737
H	-4.052895	-4.387888	-1.938232

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C12	1.725422
Cl2	C19	1.729492
Cl3	C20	1.729509
F4	C18	1.338536
F5	C18	1.334071
F6	C18	1.338631
O7	C16	1.217039
N8	C10	1.444532
N8	H26	1.008584
N8	C16	1.337822
N9	C11	1.329288
N9	C17	1.317078
C10	C11	1.508207
C10	H25	1.089570
C10	H24	1.087685
C11	C12	1.389836
C12	C15	1.385894
C13	C15	1.381314
C13	C18	1.495280
C13	C17	1.390482
C14	C19	1.388604
C14	C16	1.502275
C14	C20	1.389785
C15	H27	1.081593
C17	H28	1.084614
C19	C21	1.385032
C20	C22	1.384329
C21	C23	1.385588
C21	H29	1.081174
C22	C23	1.385835
C22	H30	1.081271
C23	H31	1.081627

Solvation input


CPCM Dielectric	-0.02899761Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2403.36276012	Eh
Nuclear Repulsion	2386.34258048	Eh
Electronic Energy	-4789.70534060	Eh
One Electron Energy	-8057.23103321	Eh
Two Electron Energy	3267.52569261	Eh
Potential Energy	-4800.90938407	Eh
Kinetic Energy	2397.54662394	Eh
Virial Ratio	2.00242587
Dispersion correction	-0.017744194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.26439	14.00601	-0.25838
y	-4.83199	4.25043	-0.58156
z	-12.63035	10.52738	-2.10297
μ [Debye]			5.58470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.36276012	Eh
Final Single Point Energy	-2403.38050432
CPCM Dielectric	-0.02899761	Eh
Nuclear Repulsion	2386.34258048	Eh
Dispersion correction	-0.017744194	Eh

Report data

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